On the potential of Zn@B38 superatom as a drug delivery vehicle for several anticancer drugs: A DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-01 Epub Date: 2024-12-02 DOI:10.1016/j.comptc.2024.115022

Bin Liu , Wen-Lu Wang , Yan-Ni Su , Ya-Ling Ye , Wei-Ming Sun

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Abstract

The interaction between a boron-based Zn@B₃₈ superatom and five drugs, including cisplatin (DDP), 5-fluorouracil (FU), mercaptopurine (MP), hydroxyurea (HU) and nitrogen mustard (CM) have been investigated. The adsorption of these anticancer drugs onto Zn@B₃₈ reduces the energy gap of this superatom. Except for DDP, these drugs exhibit strong covalent interaction with the vertex of Zn@B₃₈ because the lone pair of N/O atom of FU, MP, HU, and CM can fill into the empty atomic orbital of the electron-deficient boron atom of Zn@B₃₈ to form polar covalent bonds, resulting in the charge transfer from drugs to Zn@B₃₈. Hence, the adsorption energies of drug@[Zn@B₃₈] (drug = FU, MP, HU, and CM) are −37.67 to −57.21 kcal/mol, but can be significantly decreased to −8.63–5.48 kcal/mol upon protonation, suggesting that these drugs can be efficiently adsorbed by the Zn@B₃₈ carrier in neutral aqueous solution but are easily released in the acidic tumor microenvironment.

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关于Zn@B38超原子作为几种抗癌药物的药物传递载体的潜力：一项DFT研究

研究了硼基Zn@B38超原子与顺铂（DDP）、5-氟尿嘧啶（FU）、巯基嘌呤（MP）、羟基脲（HU）、氮芥（CM）等5种药物的相互作用。这些抗癌药物在Zn@B38上的吸附减少了超原子的能隙。除DDP外，由于FU、MP、HU和CM的N/O原子的孤对可以填入Zn@B38缺电子的硼原子的空原子轨道形成极性共价键，导致电荷从药物转移到Zn@B38，这些药物与Zn@B38的顶点表现出强烈的共价相互作用。由此可见，药物@[Zn@B38]（药物= FU， MP， HU， CM）的吸附能为−37.67 ~−57.21 kcal/mol，但质子化后的吸附能可显著降低至−8.63 ~ 5.48 kcal/mol，说明这些药物在中性水溶液中可被Zn@B38载体有效吸附，但在酸性肿瘤微环境中容易释放。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.